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Compound InformationSONAR Target prediction
Name:

SENECRASSIDIOL 6-ACETATE

Unique Identifier:SPE00300052
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:252.18 g/mol
X log p:-0.508  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:3
Rotatable Bond Count:2
Canonical Smiles:CC(=O)OC1CCC2(O)CC1(C)CCC1C2CC1(C)C
Class:sesquiterpene
Source:derivative Senecio crassissimus
Reference:Phytochemistry 20: 469 (1981)

Found: 192 nonactive as graph: single | with analogs [1] << Back 191 192
Species: 4932
Condition: YPT6
Replicates: 2
Raw OD Value: r im 0.5367±0.00820244
Normalized OD Score: sc h 0.9639±0.00577485
Z-Score: -1.0707±0.207322
p-Value: 0.28948
Z-Factor: -0.588983
Fitness Defect: 1.2397
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:13|C11
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2008-06-05 YYYY-MM-DD
Plate CH Control (+):0.04070000000000001±0.00049
Plate DMSO Control (-):0.512175±0.01640
Plate Z-Factor:0.8807
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DBLink | Rows returned: 441 2 3 4 5 6 7 8 Next >> 
41173 (4-hydroxy-1-bicyclo[2.2.2]octyl) acetate
219353 [(2S,3R)-3-(acetyloxymethyl)norbornan-2-yl]methyl acetate
219354 [2-(acetyloxymethyl)-3-methyl-cyclohexyl]methyl acetate
220108 4,7-diacetyloxyheptyl acetate
221304 3-(acetyloxymethyl)undecyl acetate
227195 4,7-diacetyloxyoctyl acetate

internal high similarity DBLink | Rows returned: 5
SPE00300133 0.9143
NRB 03694 0.9412
SPE00310015 0.9412
NRB 01908 1.0000
NRB 03747 1.0000

active | Cluster 4651 | Additional Members: 2 | Rows returned: 1
SPE00300133 0

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